12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C64H70BBrN14O6 — CID 157317830

About 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157317830) has the molecular formula C64H70BBrN14O6 and a molecular weight of 1222.07 g/mol. Its IUPAC name is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 157317830
• Molecular Formula: C64H70BBrN14O6
• Molecular Weight: 1222.07 g/mol
• Exact Mass: 1220.49
• IUPAC Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC(C)(C)OC(=O)N1CCN(c2cc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)ccn2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
• InChI: InChI=1S/C29H29N7O2.C20H32BN3O4.C15H9BrN4/c1-29(2,3)38-28(37)36-11-9-35(10-12-36)26-14-19(6-8-31-26)21-13-23-22-15-24(20-5-4-7-30-16-20)32-18-25(22)34-27(23)33-17-21;1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h4-8,13-18H,9-12H2,1-3H3,(H,33,34);8-9,14H,10-13H2,1-7H3;1-8H,(H,19,20)
• InChIKey: BDUVZHZOCCPUMF-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 218.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.07
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 157317830) is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC(C)(C)OC(=O)N1CCN(c2cc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)ccn2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1.

What is the InChIKey of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is BDUVZHZOCCPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2.C20H32BN3O4.C15H9BrN4/c1-29(2,3)38-28(37)36-11-9-35(10-12-36)26-14-19(6-8-31-26)21-13-23-22-15-24(20-5-4-7-30-16-20)32-18-25(22)34-27(23)33-17-21;1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h4-8,13-18H,9-12H2,1-3H3,(H,33,34);8-9,14H,10-13H2,1-7H3;1-8H,(H,19,20).

What are the key properties of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1222.07 g/mol, XLogP of 11.67, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157317830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).